89166893
  -OEChem-10101915533D

 41 41  0     0  0  0  0  0  0999 V2000
    1.5396    0.8123   -1.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -2.5005    0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    1.4618    0.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.2630    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    2.1420    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.1965    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    2.7437    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    3.2794   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.1536    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    1.6870   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -1.0130   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.8426   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.8275   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -0.5225   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -2.4208    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -0.4472   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -3.2587   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -1.9253   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.0144    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2955    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    4.0159   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.9323   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    3.8361   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.9626    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    3.4345    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.4153    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -0.5407    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    2.7320   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    1.2098   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -1.1766   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.3303    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -0.3052   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -0.0017   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -2.9139    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -3.1862   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -4.3184    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -2.4405   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -2.0802   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -4.0647    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -2.4569    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.4432    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89166893

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
6
65
38
19
76
25
64
37
68
26
66
36
54
80
12
32
35
20
31
59
63
30
49
29
7
52
23
62
56
75
28
21
34
41
15
16
11
57
44
55
2
73
22
3
46
61
39
71
70
17
77
18
81
13
33
82
43
67
42
9
69
72
27
58
5
79
78
4
45
47
24
74
50
8
60
51
10
53
40
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 0.03
12 0.69
13 -0.15
14 -0.15
15 -0.17
16 0.3
17 0.14
18 0.28
19 -0.3
2 -0.68
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.37
39 0.15
4 -0.73
40 0.15
41 0.4
5 0.44
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
3 5 7 8 hydrophobe
6 6 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0550942D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.3218

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17984668227049518143
114674 6 17688872355498893770
12363563 72 17918272047745853940
12506688 2 18268717297196537498
12553582 1 18269003136060779614
12788726 201 18057889047911303752
13140716 1 18413111632329707794
13631057 29 18411427232820356006
14022347 108 17026546295560677795
14115302 16 18334861601620553589
14178342 30 16756627336017955435
14251705 54 18265901435196866662
14790565 3 18050852109243640105
14863182 85 16820809115180651335
16120349 306 17470433042208048858
16752209 62 18049426063841221928
16945 1 18262507200052715765
20645477 70 17688297306928313895
20832881 197 18201145582389532005
21285901 2 17179366368649329039
21665056 4 17977670805568036552
22802520 49 18119238713223542157
23526113 38 18199729488274059425
23559900 14 18411407411525400288
2748010 2 17831278864319198533
3027735 51 17833536908435064357
3084891 72 18195800778582546493
81228 2 17916041065475634952
8809292 202 18341331098136808780
9709674 26 18271246002637862638

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
6.13
4.27
1.24
4.95
0.95
-0.21
5.09
1.17
-0.69
-1.15
-0.33
-0.6
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.879

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$